ACCESSION: MSBNK-Eawag-EQ364503
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3645
CH$NAME: Diaveridine
CH$NAME: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16N4O2
CH$EXACT_MASS: 260.12733
CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS
5355-16-8
CH$LINK: CHEBI
123115
CH$LINK: PUBCHEM
CID:21453
CH$LINK: INCHIKEY
LDBTVAXGKYIFHO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20162
CH$LINK: COMPTOX
DTXSID2046200
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1339
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-01vk-0390000000-8d01e3942a0e853978e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -2.69
81.0447 C4H5N2+ 1 81.0447 -0.67
106.0399 C5H4N3+ 1 106.04 -0.32
123.0665 C5H7N4+ 1 123.0665 -0.51
124.0743 C5H8N4+ 1 124.0743 -0.63
151.0754 C9H11O2+ 1 151.0754 0.16
171.0679 C11H9NO+ 1 171.0679 0.38
200.0816 C11H10N3O+ 1 200.0818 -0.94
200.1054 C11H12N4+ 1 200.1056 -1.09
202.0863 C12H12NO2+ 1 202.0863 -0.02
215.0929 C11H11N4O+ 1 215.0927 0.57
216.1006 C11H12N4O+ 1 216.1006 0.22
217.1085 C11H13N4O+ 1 217.1084 0.33
228.0771 C12H10N3O2+ 1 228.0768 1.43
228.1003 C12H12N4O+ 1 228.1006 -1.11
229.0845 C12H11N3O2+ 1 229.0846 -0.34
229.1084 C12H13N4O+ 1 229.1084 0.23
230.1167 C12H14N4O+ 1 230.1162 2.12
231.0876 C11H11N4O2+ 1 231.0877 -0.14
245.1033 C12H13N4O2+ 1 245.1033 0.11
246.1112 C12H14N4O2+ 1 246.1111 0.13
261.1346 C13H17N4O2+ 1 261.1346 -0.01
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
54.0337 214124.8 1
81.0447 7327958.5 44
106.0399 269384.4 1
123.0665 158828048 962
124.0743 895898.4 5
151.0754 2913663.2 17
171.0679 613979.6 3
200.0816 256465.5 1
200.1054 610428.1 3
202.0863 2795883.5 16
215.0929 267142.4 1
216.1006 7111965.5 43
217.1085 25805730 156
228.0771 720796.6 4
228.1003 359612.5 2
229.0845 540753.4 3
229.1084 956409.5 5
230.1167 489418.9 2
231.0876 2704515.8 16
245.1033 164920768 999
246.1112 43553820 263
261.1346 162738672 985
//
